Issue 15, 2022

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

Abstract

The discovery and development of new low reduction potential molecules that also have fast charge transfer kinetics is necessary for the further development of organic redox-active polymers in practical battery applications. Theoretical methods can aid in finding the lead radical candidates in large initial screening spaces, but low-cost (yet accurate) methods are needed to predict the functional properties of the materials. In this paper, we conduct a two-objective (potential and dimer electronic coupling) virtual screening campaign to identify lead low potential candidate molecules in an initial space of 660 candidate molecules. The screening is accelerated by employing a trained Gaussian Process regression model for the voltage screening task. The model takes a combination of core-group chemical fingerprints and low-cost semi-empirical quantum chemistry calculations as the features for the model. The top-10%-predicted lowest reduction potential molecules of the initial space are then screened further to identify the candidates with the highest predicted electronic coupling. From the screening campaign, a set of promising redox-active molecules and two Pareto-optimal molecules (both N-methylphthalimides) are identified.

Graphical abstract: Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

Supplementary files

Article information

Article type
Paper
Submitted
26 jan. 2022
Accepted
13 mar. 2022
First published
14 mar. 2022

J. Mater. Chem. A, 2022,10, 8273-8282

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

C. Li and D. P. Tabor, J. Mater. Chem. A, 2022, 10, 8273 DOI: 10.1039/D2TA00743F

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